9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione

C11H16N4O2S — CID 113477775

IUPAC9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione
SMILESCCOC(C)Cn1c(=S)[nH]c2c(OC)ncnc21
InChIInChI=1S/C11H16N4O2S/c1-4-17-7(2)5-15-9-8(14-11(15)18)10(16-3)13-6-12-9/h6-7H,4-5H2,1-3H3,(H,14,18)
InChIKeyZQDQWSDLTOUZFQ-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.92
Rot. Bonds5

About 9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione

9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione (PubChem CID 113477775) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione.

Molecular Properties

Compound Name9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione
PubChem CID113477775
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione
SMILESCCOC(C)Cn1c(=S)[nH]c2c(OC)ncnc21
InChIInChI=1S/C11H16N4O2S/c1-4-17-7(2)5-15-9-8(14-11(15)18)10(16-3)13-6-12-9/h6-7H,4-5H2,1-3H3,(H,14,18)
InChIKeyZQDQWSDLTOUZFQ-UHFFFAOYSA-N
XLogP1.92
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione
CID 115520838
9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione
CID 106374810
9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione
CID 106171658
6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione
CID 113471841
3-(2-methoxypropyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 102699310
9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione
CID 103586535
3-(2-methylpropyl)-7H-purine-2,6-dithione
CID 11776453
9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione
CID 107636767
9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione
CID 107368061
6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione
CID 80719424
3-(2,2-difluoroethyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 115407756
(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-tri(propan-2-yl)silane
CID 174723227

Frequently Asked Questions

What is the IUPAC name of 9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione?
The IUPAC name of 9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione (CID 113477775) is 9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione.
What is the SMILES notation for 9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione?
The canonical SMILES for 9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione is CCOC(C)Cn1c(=S)[nH]c2c(OC)ncnc21.
What is the InChIKey of 9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione?
The InChIKey is ZQDQWSDLTOUZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-4-17-7(2)5-15-9-8(14-11(15)18)10(16-3)13-6-12-9/h6-7H,4-5H2,1-3H3,(H,14,18).
What are the key properties of 9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione?
9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione has a molecular weight of 268.34 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione is sourced from PubChem (CID 113477775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).